#------------------------------------------------------------------------------
#$Date: 2017-09-09 05:34:06 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/90/7229094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7229094
loop_
_publ_author_name
'Xue, Yuanshan'
'Shi, Dayou'
'Zhang, Haitao'
'Ju, Weiwei'
'Mei, Hua'
'Xu, Yan'
_publ_section_title
;
 A Series of Color-Tunable Light-Emitting Open-Framework Lanthanide
 Sulfates Containing Extra-Large 36-Membered Ring Channels
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01319A
_journal_year                    2017
_chemical_formula_sum            'C28 H136 Eu10 N14 O82 S16'
_chemical_formula_weight         4014.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0974(13)
_cell_length_b                   16.0974(13)
_cell_length_c                   22.8640(18)
_cell_measurement_reflns_used    7780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.52
_cell_volume                     5924.7(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1772
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43204
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.547
_exptl_absorpt_coefficient_mu    5.599
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+174.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4192
_reflns_number_total             5498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01319a2.cif
_cod_data_source_block           a01_CCDC1
_cod_original_cell_volume        5924.7(11)
_cod_database_code               7229094
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.530
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Eu1 Eu 0.42729(6) 0.41691(6) 0.09407(4) 0.0478(3) Uani 1 1 d . . .
Eu2 Eu 0.2500 0.2500 0.12862(4) 0.0342(3) Uani 1 2 d S T P
Eu3 Eu 0.42393(6) 0.19992(6) 0.24455(3) 0.0404(3) Uani 1 1 d . . .
S1 S 0.4593(3) 0.1959(3) 0.09036(18) 0.0441(11) Uani 1 1 d . . .
S2 S 0.5197(3) 0.3968(3) 0.23644(19) 0.0508(12) Uani 1 1 d . . .
S3 S 0.3850(3) 0.4787(3) -0.0312(2) 0.0542(13) Uani 1 1 d . . .
S4 S 0.3498(4) 0.5669(3) 0.1644(2) 0.0620(15) Uani 1 1 d . . .
O1 O 0.2954(6) 0.1611(6) 0.2033(4) 0.026(2) Uani 1 1 d . . .
O2 O 0.3641(6) 0.3125(6) 0.1827(4) 0.024(2) Uani 1 1 d . . .
O3 O 0.3024(6) 0.3526(6) 0.0752(4) 0.029(2) Uani 1 1 d . . .
O4 O 0.3685(8) 0.1838(8) 0.0856(5) 0.050(3) Uani 1 1 d . . .
O5 O 0.4787(8) 0.2820(8) 0.0746(5) 0.053(3) Uani 1 1 d . . .
O6 O 0.3195(9) 0.4796(8) 0.1566(5) 0.060(4) Uani 1 1 d . . .
O7 O 0.4839(8) 0.1815(9) 0.1523(5) 0.054(4) Uani 1 1 d . . .
O8 O 0.4454(8) 0.4393(9) 0.2608(5) 0.057(4) Uani 1 1 d . . .
O9 O 0.5035(8) 0.1389(8) 0.0527(5) 0.057(4) Uani 1 1 d . . .
O10 O 0.5162(8) 0.3094(9) 0.2532(5) 0.059(4) Uani 1 1 d . . .
O11 O 0.4260(8) 0.4008(9) -0.0156(5) 0.060(4) Uani 1 1 d . . .
O12 O 0.5195(9) 0.4029(9) 0.1723(5) 0.061(4) Uani 1 1 d . . .
O13 O 0.3596(9) 0.5164(9) 0.0262(5) 0.061(4) Uani 1 1 d . . .
O14 O 0.5939(10) 0.4353(10) 0.2605(6) 0.074(5) Uani 1 1 d . . .
O15 O 0.3142(9) 0.4675(10) -0.0683(6) 0.082(5) Uani 1 1 d D . .
O16 O 0.2945(9) 0.6230(8) 0.1343(7) 0.069(4) Uani 1 1 d . . .
O17 O 0.4328(9) 0.5663(9) 0.1376(6) 0.067(4) Uani 1 1 d . . .
O18 O 0.4464(8) 0.5364(9) -0.0580(5) 0.060(4) Uani 1 1 d . . .
O19 O 0.3537(11) 0.5795(9) 0.2282(6) 0.074(5) Uani 1 1 d . . .
C1 C 0.3710(19) -0.0248(17) 0.1009(11) 0.096(9) Uani 1 1 d . . .
H1A H 0.3472 -0.0109 0.1382 0.144 Uiso 1 1 calc R U .
H1B H 0.3707 -0.0840 0.0960 0.144 Uiso 1 1 calc R U .
H1C H 0.4271 -0.0048 0.0992 0.144 Uiso 1 1 calc R U .
C2 C 0.3577(15) -0.007(2) -0.0031(10) 0.098(10) Uani 1 1 d . . .
H2A H 0.3263 0.0180 -0.0342 0.147 Uiso 1 1 calc R U .
H2B H 0.4138 0.0131 -0.0044 0.147 Uiso 1 1 calc R U .
H2C H 0.3574 -0.0661 -0.0076 0.147 Uiso 1 1 calc R U .
C3 C 0.533(2) 0.251(2) -0.0805(14) 0.119(11) Uani 1 1 d . U .
H3A H 0.4855 0.2751 -0.0989 0.179 Uiso 1 1 calc R U .
H3B H 0.5725 0.2342 -0.1098 0.179 Uiso 1 1 calc R U .
H3C H 0.5170 0.2037 -0.0578 0.179 Uiso 1 1 calc R U .
C4 C 0.6432(19) 0.2804(19) -0.0139(13) 0.113(10) Uani 1 1 d . U .
H4A H 0.6665 0.3227 0.0108 0.170 Uiso 1 1 calc R U .
H4B H 0.6279 0.2333 0.0095 0.170 Uiso 1 1 calc R U .
H4C H 0.6835 0.2638 -0.0425 0.170 Uiso 1 1 calc R U .
C5 C 0.570(3) 0.639(3) 0.2438(19) 0.166(17) Uani 1 1 d . U .
H5A H 0.5464 0.6618 0.2086 0.249 Uiso 1 1 calc R U .
H5B H 0.6092 0.6778 0.2597 0.249 Uiso 1 1 calc R U .
H5C H 0.5973 0.5877 0.2350 0.249 Uiso 1 1 calc R U .
C6 C 0.525(2) 0.592(2) 0.3407(14) 0.122(11) Uani 1 1 d . U .
H6A H 0.4744 0.5858 0.3629 0.184 Uiso 1 1 calc R U .
H6B H 0.5502 0.5380 0.3361 0.184 Uiso 1 1 calc R U .
H6C H 0.5621 0.6281 0.3608 0.184 Uiso 1 1 calc R U .
C7 C 0.240(4) 0.820(3) 0.343(2) 0.116(18) Uani 0.5 1 d D U P
H7A H 0.2333 0.8714 0.3221 0.174 Uiso 0.5 1 calc R U P
H7B H 0.1925 0.8108 0.3673 0.174 Uiso 0.5 1 calc R U P
H7C H 0.2890 0.8240 0.3673 0.174 Uiso 0.5 1 calc R U P
C8 C 0.216(5) 0.260(6) -0.069(2) 0.17(3) Uani 0.5 1 d D U P
H8A H 0.1677 0.2853 -0.0863 0.256 Uiso 0.5 1 d R U P
H8B H 0.2436 0.3002 -0.0442 0.256 Uiso 0.5 1 d R U P
H8C H 0.1998 0.2130 -0.0458 0.256 Uiso 0.5 1 d R U P
N1 N 0.3205(11) 0.0151(12) 0.0528(7) 0.069(5) Uani 1 1 d . . .
H1D H 0.2683 -0.0030 0.0543 0.082 Uiso 1 1 calc R U .
H1E H 0.3202 0.0700 0.0572 0.082 Uiso 1 1 calc R U .
N2 N 0.5718(14) 0.3121(13) -0.0425(10) 0.092(8) Uani 1 1 d . . .
H2D H 0.5860 0.3564 -0.0635 0.111 Uiso 1 1 calc R U .
H2E H 0.5350 0.3284 -0.0158 0.111 Uiso 1 1 calc R U .
N3 N 0.506(2) 0.625(2) 0.2849(14) 0.150(12) Uani 1 1 d . . .
H3D H 0.4801 0.6731 0.2907 0.179 Uiso 1 1 calc R U .
H3E H 0.4693 0.5910 0.2682 0.179 Uiso 1 1 calc R U .
N4 N 0.2500 0.7500 0.301(3) 0.123(19) Uani 0.5 2 d DS TU P
H4D H 0.2967 0.7551 0.2792 0.148 Uiso 0.5 1 d R U P
O1W O 0.2819(15) 0.5476(16) -0.1725(11) 0.147(9) Uani 1 1 d . U .
N5 N 0.2500 0.2500 -0.129(2) 0.17(3) Uani 0.5 2 d DS TU P
H5D H 0.2715 0.2909 -0.1514 0.207 Uiso 0.5 1 d R U P
O2W O 0.158(4) 0.714(3) 0.204(2) 0.156(19) Uani 0.5 1 d . U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Eu1 O18 147.7(4) . 5_665
O3 Eu1 O12 130.9(4) . .
O18 Eu1 O12 75.3(4) 5_665 .
O3 Eu1 O5 81.8(4) . .
O18 Eu1 O5 85.7(5) 5_665 .
O12 Eu1 O5 80.4(5) . .
O3 Eu1 O6 71.2(4) . .
O18 Eu1 O6 133.7(5) 5_665 .
O12 Eu1 O6 92.5(5) . .
O5 Eu1 O6 137.0(4) . .
O3 Eu1 O13 77.9(4) . .
O18 Eu1 O13 87.3(4) 5_665 .
O12 Eu1 O13 145.1(5) . .
O5 Eu1 O13 128.9(4) . .
O6 Eu1 O13 77.8(4) . .
O3 Eu1 O11 76.1(4) . .
O18 Eu1 O11 71.8(5) 5_665 .
O12 Eu1 O11 139.2(4) . .
O5 Eu1 O11 73.8(4) . .
O6 Eu1 O11 127.8(4) . .
O13 Eu1 O11 56.0(4) . .
O3 Eu1 O17 121.1(4) . .
O18 Eu1 O17 78.9(5) 5_665 .
O12 Eu1 O17 77.0(5) . .
O5 Eu1 O17 155.1(5) . .
O6 Eu1 O17 54.8(4) . .
O13 Eu1 O17 70.0(5) . .
O11 Eu1 O17 118.4(4) . .
O3 Eu1 O2 63.4(3) . .
O18 Eu1 O2 139.8(4) 5_665 .
O12 Eu1 O2 67.8(4) . .
O5 Eu1 O2 73.4(3) . .
O6 Eu1 O2 64.8(3) . .
O13 Eu1 O2 132.5(4) . .
O11 Eu1 O2 130.5(4) . .
O17 Eu1 O2 106.7(3) . .
O3 Eu1 S3 77.3(2) . .
O18 Eu1 S3 76.2(3) 5_665 .
O12 Eu1 S3 151.2(3) . .
O5 Eu1 S3 101.4(3) . .
O6 Eu1 S3 104.4(3) . .
O13 Eu1 S3 28.5(3) . .
O11 Eu1 S3 27.7(3) . .
O17 Eu1 S3 93.7(3) . .
O2 Eu1 S3 140.7(2) . .
O3 Eu1 S4 95.4(3) . .
O18 Eu1 S4 106.2(4) 5_665 .
O12 Eu1 S4 86.3(4) . .
O5 Eu1 S4 159.3(3) . .
O6 Eu1 S4 27.5(3) . .
O13 Eu1 S4 69.6(3) . .
O11 Eu1 S4 125.6(3) . .
O17 Eu1 S4 27.5(3) . .
O2 Eu1 S4 87.0(2) . .
S3 Eu1 S4 97.94(14) . .
O3 Eu1 Eu2 27.3(2) . .
O18 Eu1 Eu2 156.0(4) 5_665 .
O12 Eu1 Eu2 103.7(3) . .
O5 Eu1 Eu2 70.7(3) . .
O6 Eu1 Eu2 70.0(3) . .
O13 Eu1 Eu2 104.1(4) . .
O11 Eu1 Eu2 97.0(3) . .
O17 Eu1 Eu2 124.7(3) . .
O2 Eu1 Eu2 36.94(19) . .
S3 Eu1 Eu2 103.93(11) . .
S4 Eu1 Eu2 97.54(10) . .
O3 Eu2 O3 113.3(5) 2 .
O3 Eu2 O1 93.7(3) 2 .
O3 Eu2 O1 137.4(4) . .
O3 Eu2 O1 137.4(4) 2 2
O3 Eu2 O1 93.7(3) . 2
O1 Eu2 O1 86.5(4) . 2
O3 Eu2 O4 78.6(4) 2 2
O3 Eu2 O4 75.3(4) . 2
O1 Eu2 O4 144.9(4) . 2
O1 Eu2 O4 77.2(4) 2 2
O3 Eu2 O4 75.3(4) 2 .
O3 Eu2 O4 78.6(4) . .
O1 Eu2 O4 77.2(4) . .
O1 Eu2 O4 144.9(4) 2 .
O4 Eu2 O4 131.6(5) 2 .
O3 Eu2 O2 71.7(3) 2 2
O3 Eu2 O2 150.9(3) . 2
O1 Eu2 O2 67.2(3) . 2
O1 Eu2 O2 69.3(3) 2 2
O4 Eu2 O2 77.9(4) 2 2
O4 Eu2 O2 128.8(4) . 2
O3 Eu2 O2 150.9(3) 2 .
O3 Eu2 O2 71.7(3) . .
O1 Eu2 O2 69.3(3) . .
O1 Eu2 O2 67.2(3) 2 .
O4 Eu2 O2 128.8(4) 2 .
O4 Eu2 O2 77.9(4) . .
O2 Eu2 O2 118.9(4) 2 .
O3 Eu2 Eu3 119.2(2) 2 .
O3 Eu2 Eu3 104.6(3) . .
O1 Eu2 Eu3 33.2(3) . .
O1 Eu2 Eu3 81.8(2) 2 .
O4 Eu2 Eu3 158.9(3) 2 .
O4 Eu2 Eu3 67.6(3) . .
O2 Eu2 Eu3 96.3(2) 2 .
O2 Eu2 Eu3 37.4(2) . .
O3 Eu2 Eu3 104.6(3) 2 2
O3 Eu2 Eu3 119.2(2) . 2
O1 Eu2 Eu3 81.8(2) . 2
O1 Eu2 Eu3 33.2(3) 2 2
O4 Eu2 Eu3 67.6(3) 2 2
O4 Eu2 Eu3 158.9(3) . 2
O2 Eu2 Eu3 37.4(2) 2 2
O2 Eu2 Eu3 96.3(2) . 2
Eu3 Eu2 Eu3 95.41(3) . 2
O3 Eu2 Eu1 131.5(3) 2 .
O3 Eu2 Eu1 28.4(3) . .
O1 Eu2 Eu1 109.3(3) . .
O1 Eu2 Eu1 87.5(3) 2 .
O4 Eu2 Eu1 100.9(3) 2 .
O4 Eu2 Eu1 69.5(3) . .
O2 Eu2 Eu1 156.5(2) 2 .
O2 Eu2 Eu1 44.2(2) . .
Eu3 Eu2 Eu1 76.30(2) . .
Eu3 Eu2 Eu1 120.18(2) 2 .
O3 Eu2 Eu1 28.4(3) 2 2
O3 Eu2 Eu1 131.5(3) . 2
O1 Eu2 Eu1 87.5(3) . 2
O1 Eu2 Eu1 109.3(3) 2 2
O4 Eu2 Eu1 69.5(3) 2 2
O4 Eu2 Eu1 100.9(3) . 2
O2 Eu2 Eu1 44.2(2) 2 2
O2 Eu2 Eu1 156.5(2) . 2
Eu3 Eu2 Eu1 120.18(2) . 2
Eu3 Eu2 Eu1 76.30(2) 2 2
Eu1 Eu2 Eu1 157.21(4) . 2
O10 Eu3 O7 84.7(5) . .
O10 Eu3 O1 143.1(4) . .
O7 Eu3 O1 88.1(4) . .
O10 Eu3 O8 133.9(5) . 7_566
O7 Eu3 O8 77.5(4) . 7_566
O1 Eu3 O8 78.9(4) . 7_566
O10 Eu3 O1 80.5(4) . 8_656
O7 Eu3 O1 140.5(4) . 8_656
O1 Eu3 O1 82.4(4) . 8_656
O8 Eu3 O1 136.8(4) 7_566 8_656
O10 Eu3 O6 77.5(4) . 7_566
O7 Eu3 O6 131.7(4) . 7_566
O1 Eu3 O6 131.0(4) . 7_566
O8 Eu3 O6 83.3(4) 7_566 7_566
O1 Eu3 O6 80.2(4) 8_656 7_566
O10 Eu3 O2 75.1(4) . .
O7 Eu3 O2 74.9(3) . .
O1 Eu3 O2 68.1(3) . .
O8 Eu3 O2 137.1(4) 7_566 .
O1 Eu3 O2 65.9(3) 8_656 .
O6 Eu3 O2 139.2(4) 7_566 .
O10 Eu3 O2 132.6(4) . 7_566
O7 Eu3 O2 142.6(4) . 7_566
O1 Eu3 O2 63.6(3) . 7_566
O8 Eu3 O2 73.6(4) 7_566 7_566
O1 Eu3 O2 63.1(3) 8_656 7_566
O6 Eu3 O2 67.7(4) 7_566 7_566
O2 Eu3 O2 112.1(4) . 7_566
O10 Eu3 O19 68.4(5) . 7_566
O7 Eu3 O19 77.7(4) . 7_566
O1 Eu3 O19 144.6(4) . 7_566
O8 Eu3 O19 66.4(5) 7_566 7_566
O1 Eu3 O19 128.3(4) 8_656 7_566
O6 Eu3 O19 54.0(5) 7_566 7_566
O2 Eu3 O19 135.8(4) . 7_566
O2 Eu3 O19 110.8(4) 7_566 7_566
O10 Eu3 S4 70.9(3) . 7_566
O7 Eu3 S4 105.0(3) . 7_566
O1 Eu3 S4 145.5(2) . 7_566
O8 Eu3 S4 73.2(3) 7_566 7_566
O1 Eu3 S4 104.4(2) 8_656 7_566
O6 Eu3 S4 26.7(4) 7_566 7_566
O2 Eu3 S4 145.9(3) . 7_566
O2 Eu3 S4 88.9(2) 7_566 7_566
O19 Eu3 S4 27.3(3) 7_566 7_566
O10 Eu3 S2 16.3(3) . .
O7 Eu3 S2 83.5(4) . .
O1 Eu3 S2 126.9(2) . .
O8 Eu3 S2 147.5(4) 7_566 .
O1 Eu3 S2 72.4(2) 8_656 .
O6 Eu3 S2 90.2(3) 7_566 .
O2 Eu3 S2 59.1(2) . .
O2 Eu3 S2 132.6(2) 7_566 .
O19 Eu3 S2 84.0(4) 7_566 .
S4 Eu3 S2 86.84(13) 7_566 .
O10 Eu3 Eu2 111.0(3) . .
O7 Eu3 Eu2 73.3(3) . .
O1 Eu3 Eu2 33.0(2) . .
O8 Eu3 Eu2 104.0(3) 7_566 .
O1 Eu3 Eu2 78.2(2) 8_656 .
O6 Eu3 Eu2 155.0(3) 7_566 .
O2 Eu3 Eu2 36.3(2) . .
O2 Eu3 Eu2 91.18(19) 7_566 .
O19 Eu3 Eu2 150.8(3) 7_566 .
S4 Eu3 Eu2 177.06(12) 7_566 .
S2 Eu3 Eu2 95.23(8) . .
O9 S1 O5 110.4(7) . .
O9 S1 O4 111.1(8) . .
O5 S1 O4 108.5(8) . .
O9 S1 O7 109.7(7) . .
O5 S1 O7 108.9(8) . .
O4 S1 O7 108.2(7) . .
O14 S2 O10 110.0(9) . .
O14 S2 O12 110.6(8) . .
O10 S2 O12 109.0(8) . .
O14 S2 O8 108.8(9) . .
O10 S2 O8 108.3(8) . .
O12 S2 O8 110.1(8) . .
O14 S2 Eu3 136.2(7) . .
O10 S2 Eu3 26.3(5) . .
O12 S2 Eu3 96.4(6) . .
O8 S2 Eu3 92.4(6) . .
O15 S3 O11 113.3(10) . .
O15 S3 O18 111.2(8) . .
O11 S3 O18 109.7(8) . .
O15 S3 O13 110.6(9) . .
O11 S3 O13 104.9(7) . .
O18 S3 O13 106.7(9) . .
O15 S3 Eu1 132.9(7) . .
O11 S3 Eu1 53.2(5) . .
O18 S3 Eu1 115.7(6) . .
O13 S3 Eu1 52.0(5) . .
O16 S4 O17 111.5(8) . .
O16 S4 O19 114.4(9) . .
O17 S4 O19 111.9(10) . .
O16 S4 O6 109.2(9) . .
O17 S4 O6 103.9(8) . .
O19 S4 O6 105.1(8) . .
O16 S4 Eu1 118.6(7) . .
O17 S4 Eu1 54.8(6) . .
O19 S4 Eu1 126.3(7) . .
O6 S4 Eu1 49.5(5) . .
O16 S4 Eu3 127.3(6) . 8_656
O17 S4 Eu3 119.5(6) . 8_656
O19 S4 Eu3 57.8(6) . 8_656
O6 S4 Eu3 47.4(5) . 8_656
Eu1 S4 Eu3 83.13(13) . 8_656
Eu2 O1 Eu3 113.8(4) . .
Eu2 O1 Eu3 121.0(4) . 7_566
Eu3 O1 Eu3 121.3(3) . 7_566
Eu2 O2 Eu3 106.3(4) . .
Eu2 O2 Eu3 107.8(3) . 8_656
Eu3 O2 Eu3 106.6(3) . 8_656
Eu2 O2 Eu1 98.8(3) . .
Eu3 O2 Eu1 134.5(4) . .
Eu3 O2 Eu1 100.8(3) 8_656 .
Eu2 O3 Eu1 124.3(4) . .
S1 O4 Eu2 134.3(7) . .
S1 O5 Eu1 138.4(7) . .
S4 O6 Eu3 105.9(7) . 8_656
S4 O6 Eu1 102.9(6) . .
Eu3 O6 Eu1 118.3(5) 8_656 .
S1 O7 Eu3 136.8(7) . .
S2 O8 Eu3 137.0(8) . 8_656
S2 O10 Eu3 137.4(8) . .
S3 O11 Eu1 99.1(7) . .
S2 O12 Eu1 140.5(8) . .
S3 O13 Eu1 99.5(6) . .
S4 O17 Eu1 97.7(7) . .
S3 O18 Eu1 158.5(9) . 5_665
S4 O19 Eu3 95.0(7) . 8_656
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C3 H3A 109.5 . .
N2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 H6A 109.5 . .
N3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C8 C8 N5 67(3) 2 .
C8 C8 H8A 153.6 2 .
N5 C8 H8A 87.8 . .
C8 C8 H8B 75.9 2 .
N5 C8 H8B 116.7 . .
H8A C8 H8B 109.5 . .
C8 C8 H8C 91.9 2 .
N5 C8 H8C 121.3 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.3 . .
C2 N1 C1 108.4(18) . .
C2 N1 H1D 110.0 . .
C1 N1 H1D 110.0 . .
C2 N1 H1E 110.0 . .
C1 N1 H1E 110.0 . .
H1D N1 H1E 108.4 . .
C4 N2 C3 112(2) . .
C4 N2 H2D 109.2 . .
C3 N2 H2D 109.2 . .
C4 N2 H2E 109.2 . .
C3 N2 H2E 109.2 . .
H2D N2 H2E 107.9 . .
C6 N3 C5 120(4) . .
C6 N3 H3D 107.2 . .
C5 N3 H3D 107.2 . .
C6 N3 H3E 107.2 . .
C5 N3 H3E 107.2 . .
H3D N3 H3E 106.9 . .
C7 N4 C7 99(6) . 2_565
C7 N4 H4D 111.8 . .
C7 N4 H4D 109.6 2_565 .
C8 N5 C8 45(6) 2 .
C8 N5 H5D 117.7 2 .
C8 N5 H5D 125.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O3 2.302(11) .
Eu1 O18 2.319(12) 5_665
Eu1 O12 2.335(13) .
Eu1 O5 2.366(12) .
Eu1 O6 2.465(11) .
Eu1 O13 2.482(12) .
Eu1 O11 2.521(12) .
Eu1 O17 2.604(15) .
Eu1 O2 2.823(9) .
Eu1 S3 3.107(5) .
Eu1 S4 3.158(5) .
Eu1 Eu2 3.9984(11) .
Eu2 O3 2.220(9) 2
Eu2 O3 2.221(9) .
Eu2 O1 2.345(8) .
Eu2 O1 2.345(8) 2
Eu2 O4 2.396(12) 2
Eu2 O4 2.396(12) .
Eu2 O2 2.432(10) 2
Eu2 O2 2.432(10) .
Eu2 Eu3 3.9389(11) .
Eu2 Eu3 3.9389(11) 2
Eu2 Eu1 3.9984(11) 2
Eu3 O10 2.313(15) .
Eu3 O7 2.338(11) .
Eu3 O1 2.358(10) .
Eu3 O8 2.356(14) 7_566
Eu3 O1 2.379(10) 8_656
Eu3 O6 2.452(11) 7_566
Eu3 O2 2.492(9) .
Eu3 O2 2.655(9) 7_566
Eu3 O19 2.721(15) 7_566
Eu3 S4 3.205(5) 7_566
Eu3 S2 3.529(5) .
S1 O9 1.446(12) .
S1 O5 1.465(14) .
S1 O4 1.478(14) .
S1 O7 1.489(11) .
S2 O14 1.454(16) .
S2 O10 1.460(15) .
S2 O12 1.470(12) .
S2 O8 1.485(14) .
S3 O15 1.432(16) .
S3 O11 1.461(14) .
S3 O18 1.489(13) .
S3 O13 1.503(13) .
S4 O16 1.443(15) .
S4 O17 1.470(14) .
S4 O19 1.473(15) .
S4 O6 1.498(15) .
S4 Eu3 3.205(5) 8_656
O1 Eu3 2.379(10) 7_566
O2 Eu3 2.655(9) 8_656
O6 Eu3 2.452(11) 8_656
O8 Eu3 2.356(14) 8_656
O18 Eu1 2.319(12) 5_665
O19 Eu3 2.721(15) 8_656
C1 N1 1.51(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.46(3) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 N2 1.45(4) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N2 1.42(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N3 1.41(4) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N3 1.42(4) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N4 1.50(2) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C8 1.14(14) 2
C8 N5 1.48(2) .
C8 H8A 0.9631 .
C8 H8B 0.9637 .
C8 H8C 0.9636 .
N1 H1D 0.8900 .
N1 H1E 0.8900 .
N2 H2D 0.8900 .
N2 H2E 0.8900 .
N3 H3D 0.8900 .
N3 H3E 0.8900 .
N4 C7 1.50(2) 2_565
N4 H4D 0.9033 .
N5 C8 1.48(2) 2
N5 H5D 0.9035 .
